1-[5-[(6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-fluoropyrimidine-2,4-dione

C24H31F2N2O7P — CID 171528999

About 1-[5-[(6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-fluoropyrimidine-2,4-dione

1-[5-[(6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-fluoropyrimidine-2,4-dione (PubChem CID 171528999) has the molecular formula C24H31F2N2O7P and a molecular weight of 528.49 g/mol. Its IUPAC name is 1-[5-[(6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-fluoropyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[5-[(6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-fluoropyrimidine-2,4-dione
• PubChem CID: 171528999
• Molecular Formula: C24H31F2N2O7P
• Molecular Weight: 528.49 g/mol
• Exact Mass: 528.18
• IUPAC Name: 1-[5-[(6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-fluoropyrimidine-2,4-dione
• SMILES: CC(C)(C)c1cc(C(C)(C)C)c2c(c1F)COP(=O)(OCC1CCC(n3cc(F)c(=O)[nH]c3=O)O1)O2
• InChI: InChI=1S/C24H31F2N2O7P/c1-23(2,3)15-9-16(24(4,5)6)20-14(19(15)26)12-33-36(31,35-20)32-11-13-7-8-18(34-13)28-10-17(25)21(29)27-22(28)30/h9-10,13,18H,7-8,11-12H2,1-6H3,(H,27,29,30)
• InChIKey: QTUIJDALWVMSQZ-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 108.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.49
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-fluoropyrimidine-2,4-dione?

The IUPAC name of 1-[5-[(6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-fluoropyrimidine-2,4-dione (CID 171528999) is 1-[5-[(6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-fluoropyrimidine-2,4-dione.

What is the SMILES notation for 1-[5-[(6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-fluoropyrimidine-2,4-dione?

The canonical SMILES for 1-[5-[(6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-fluoropyrimidine-2,4-dione is CC(C)(C)c1cc(C(C)(C)C)c2c(c1F)COP(=O)(OCC1CCC(n3cc(F)c(=O)[nH]c3=O)O1)O2.

What is the InChIKey of 1-[5-[(6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-fluoropyrimidine-2,4-dione?

The InChIKey is QTUIJDALWVMSQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31F2N2O7P/c1-23(2,3)15-9-16(24(4,5)6)20-14(19(15)26)12-33-36(31,35-20)32-11-13-7-8-18(34-13)28-10-17(25)21(29)27-22(28)30/h9-10,13,18H,7-8,11-12H2,1-6H3,(H,27,29,30).

What are the key properties of 1-[5-[(6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-fluoropyrimidine-2,4-dione?

1-[5-[(6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-fluoropyrimidine-2,4-dione has a molecular weight of 528.49 g/mol, XLogP of 4.82, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[(6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-fluoropyrimidine-2,4-dione is sourced from PubChem (CID 171528999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).